2-[2-chloro-5-[4-chloro-5-(difluoromethyl)-1-methylpyrazol-3-yl]-4-fluorophenoxy]acetic acid

C13H9Cl2F3N2O3 — CID 172823112

IUPAC2-[2-chloro-5-[4-chloro-5-(difluoromethyl)-1-methylpyrazol-3-yl]-4-fluorophenoxy]acetic acid
SMILESCn1nc(-c2cc(OCC(=O)O)c(Cl)cc2F)c(Cl)c1C(F)F
InChIInChI=1S/C13H9Cl2F3N2O3/c1-20-12(13(17)18)10(15)11(19-20)5-2-8(23-4-9(21)22)6(14)3-7(5)16/h2-3,13H,4H2,1H3,(H,21,22)
InChIKeyUMJQEPLTDWWMKR-UHFFFAOYSA-N
MW369.13 g/mol
LogP3.93
Rot. Bonds5

About 2-[2-chloro-5-[4-chloro-5-(difluoromethyl)-1-methylpyrazol-3-yl]-4-fluorophenoxy]acetic acid

2-[2-chloro-5-[4-chloro-5-(difluoromethyl)-1-methylpyrazol-3-yl]-4-fluorophenoxy]acetic acid (PubChem CID 172823112) has the molecular formula C13H9Cl2F3N2O3 and a molecular weight of 369.13 g/mol. Its IUPAC name is 2-[2-chloro-5-[4-chloro-5-(difluoromethyl)-1-methylpyrazol-3-yl]-4-fluorophenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-chloro-5-[4-chloro-5-(difluoromethyl)-1-methylpyrazol-3-yl]-4-fluorophenoxy]acetic acid
PubChem CID172823112
Molecular FormulaC13H9Cl2F3N2O3
Molecular Weight369.13 g/mol
Exact Mass367.99
IUPAC Name2-[2-chloro-5-[4-chloro-5-(difluoromethyl)-1-methylpyrazol-3-yl]-4-fluorophenoxy]acetic acid
SMILESCn1nc(-c2cc(OCC(=O)O)c(Cl)cc2F)c(Cl)c1C(F)F
InChIInChI=1S/C13H9Cl2F3N2O3/c1-20-12(13(17)18)10(15)11(19-20)5-2-8(23-4-9(21)22)6(14)3-7(5)16/h2-3,13H,4H2,1H3,(H,21,22)
InChIKeyUMJQEPLTDWWMKR-UHFFFAOYSA-N
XLogP3.93
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.13
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-5-[4-chloro-5-(difluoromethyl)-1-methylpyrazol-3-yl]-4-fluorophenoxy]acetic acid?
The IUPAC name of 2-[2-chloro-5-[4-chloro-5-(difluoromethyl)-1-methylpyrazol-3-yl]-4-fluorophenoxy]acetic acid (CID 172823112) is 2-[2-chloro-5-[4-chloro-5-(difluoromethyl)-1-methylpyrazol-3-yl]-4-fluorophenoxy]acetic acid.
What is the SMILES notation for 2-[2-chloro-5-[4-chloro-5-(difluoromethyl)-1-methylpyrazol-3-yl]-4-fluorophenoxy]acetic acid?
The canonical SMILES for 2-[2-chloro-5-[4-chloro-5-(difluoromethyl)-1-methylpyrazol-3-yl]-4-fluorophenoxy]acetic acid is Cn1nc(-c2cc(OCC(=O)O)c(Cl)cc2F)c(Cl)c1C(F)F.
What is the InChIKey of 2-[2-chloro-5-[4-chloro-5-(difluoromethyl)-1-methylpyrazol-3-yl]-4-fluorophenoxy]acetic acid?
The InChIKey is UMJQEPLTDWWMKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2F3N2O3/c1-20-12(13(17)18)10(15)11(19-20)5-2-8(23-4-9(21)22)6(14)3-7(5)16/h2-3,13H,4H2,1H3,(H,21,22).
What are the key properties of 2-[2-chloro-5-[4-chloro-5-(difluoromethyl)-1-methylpyrazol-3-yl]-4-fluorophenoxy]acetic acid?
2-[2-chloro-5-[4-chloro-5-(difluoromethyl)-1-methylpyrazol-3-yl]-4-fluorophenoxy]acetic acid has a molecular weight of 369.13 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-5-[4-chloro-5-(difluoromethyl)-1-methylpyrazol-3-yl]-4-fluorophenoxy]acetic acid is sourced from PubChem (CID 172823112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).